1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine

C38H34BrNO3 — CID 143638990

IUPAC1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine
SMILESCOc1cc2c(-c3ccc(Br)cc3)cc3c(c2cc1OC)C=CC(C1=CC=CCC=C1)(c1ccc(N2CCCC2)cc1)O3
InChIInChI=1S/C38H34BrNO3/c1-41-36-24-33-31-19-20-38(27-9-5-3-4-6-10-27,28-13-17-30(18-14-28)40-21-7-8-22-40)43-35(31)23-32(34(33)25-37(36)42-2)26-11-15-29(39)16-12-26/h3,5-6,9-20,23-25H,4,7-8,21-22H2,1-2H3
InChIKeyFGJMWRNAKIDBGM-UHFFFAOYSA-N
MW632.60 g/mol
LogP9.63
Rot. Bonds6

About 1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine

1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine (PubChem CID 143638990) has the molecular formula C38H34BrNO3 and a molecular weight of 632.60 g/mol. Its IUPAC name is 1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine
PubChem CID143638990
Molecular FormulaC38H34BrNO3
Molecular Weight632.60 g/mol
Exact Mass631.17
IUPAC Name1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine
SMILESCOc1cc2c(-c3ccc(Br)cc3)cc3c(c2cc1OC)C=CC(C1=CC=CCC=C1)(c1ccc(N2CCCC2)cc1)O3
InChIInChI=1S/C38H34BrNO3/c1-41-36-24-33-31-19-20-38(27-9-5-3-4-6-10-27,28-13-17-30(18-14-28)40-21-7-8-22-40)43-35(31)23-32(34(33)25-37(36)42-2)26-11-15-29(39)16-12-26/h3,5-6,9-20,23-25H,4,7-8,21-22H2,1-2H3
InChIKeyFGJMWRNAKIDBGM-UHFFFAOYSA-N
XLogP9.63
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.60
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine?
The IUPAC name of 1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine (CID 143638990) is 1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine?
The canonical SMILES for 1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine is COc1cc2c(-c3ccc(Br)cc3)cc3c(c2cc1OC)C=CC(C1=CC=CCC=C1)(c1ccc(N2CCCC2)cc1)O3.
What is the InChIKey of 1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine?
The InChIKey is FGJMWRNAKIDBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34BrNO3/c1-41-36-24-33-31-19-20-38(27-9-5-3-4-6-10-27,28-13-17-30(18-14-28)40-21-7-8-22-40)43-35(31)23-32(34(33)25-37(36)42-2)26-11-15-29(39)16-12-26/h3,5-6,9-20,23-25H,4,7-8,21-22H2,1-2H3.
What are the key properties of 1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine?
1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine has a molecular weight of 632.60 g/mol, XLogP of 9.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-8,9-dimethoxybenzo[f]chromen-3-yl]phenyl]pyrrolidine is sourced from PubChem (CID 143638990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).